6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C20H21ClN6O4S — CID 2490828

About 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2490828) has the molecular formula C20H21ClN6O4S and a molecular weight of 476.95 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 2490828
• Molecular Formula: C20H21ClN6O4S
• Molecular Weight: 476.95 g/mol
• Exact Mass: 476.10
• IUPAC Name: 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C20H21ClN6O4S/c1-4-9-27-15(10-31-13-7-5-12(21)6-8-13)23-24-19(27)32-11-14(28)16-17(22)25(2)20(30)26(3)18(16)29/h4-8H,1,9-11,22H2,2-3H3
• InChIKey: UYAKLOBVTOOZPQ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.95
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2490828) is 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is UYAKLOBVTOOZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4S/c1-4-9-27-15(10-31-13-7-5-12(21)6-8-13)23-24-19(27)32-11-14(28)16-17(22)25(2)20(30)26(3)18(16)29/h4-8H,1,9-11,22H2,2-3H3.

What are the key properties of 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 476.95 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2490828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).